UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-phenyl-N-[2-(1-piperidyl)ethyl]pyridazin-3-amine 6-phenyl-N-[2-(1-piperidyl)ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 9.08 -98.75 3 4 2 43 284.407 5 ↓
Hi High (pH 8-9.5) 3.21 6.7 -8.54 1 4 0 41 282.391 5 ↓
Mid Mid (pH 6-8) 3.21 9 -90.04 3 4 2 43 284.407 5 ↓

Analogs

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Popular Name: 3-Pyridazinamine, 4-methyl-6-phenyl-N-(2-(1-piperidinyl)ethyl)-, dihydrochloride; 4-Methyl-6-phenyl-N-(2-(1-piperidinyl)ethyl)-3-pyridazinamine dihydrochloride; LS-129502 3-Pyridazinamine, 4-methyl-6-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 5400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 5400 0.34 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 5400 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 9.98 -94.35 3 4 2 43 298.434 5 ↓
Hi High (pH 8-9.5) 3.59 7.66 -9.95 1 4 0 41 296.418 5 ↓
Mid Mid (pH 6-8) 3.59 9.95 -83.51 3 4 2 43 298.434 5 ↓

Analogs

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Popular Name: 6-(4-chlorophenyl)-4-methyl-N-[2-(1-piperidyl)ethyl]pyridazin-3-amine 6-(4-chlorophenyl)-4-methyl-N-[2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1300 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 1300 0.36 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1300 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.27 10.5 -98.2 3 4 2 43 332.879 5 ↓
Hi High (pH 8-9.5) 4.27 8.18 -8.97 1 4 0 41 330.863 5 ↓
Mid Mid (pH 6-8) 4.27 10.47 -88.2 3 4 2 43 332.879 5 ↓

Parameters Provided:

ring.id = 227357
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 227357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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